Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -192.967648 |
Energy at 298.15K | -192.974067 |
HF Energy | -192.755530 |
Nuclear repulsion energy | 119.888839 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3808 | 3663 | 34.09 | |||
2 | A' | 3282 | 3157 | 8.19 | |||
3 | A' | 3177 | 3055 | 3.24 | |||
4 | A' | 3170 | 3049 | 13.96 | |||
5 | A' | 3060 | 2943 | 17.23 | |||
6 | A' | 1719 | 1654 | 146.09 | |||
7 | A' | 1479 | 1423 | 6.89 | |||
8 | A' | 1452 | 1396 | 1.53 | |||
9 | A' | 1402 | 1349 | 37.21 | |||
10 | A' | 1352 | 1301 | 13.78 | |||
11 | A' | 1211 | 1165 | 137.64 | |||
12 | A' | 1018 | 979 | 31.96 | |||
13 | A' | 976 | 938 | 13.43 | |||
14 | A' | 865 | 832 | 8.11 | |||
15 | A' | 477 | 459 | 17.35 | |||
16 | A' | 409 | 393 | 1.55 | |||
17 | A" | 3126 | 3007 | 11.10 | |||
18 | A" | 1460 | 1404 | 7.53 | |||
19 | A" | 1062 | 1021 | 0.02 | |||
20 | A" | 820 | 788 | 67.32 | |||
21 | A" | 722 | 694 | 0.36 | |||
22 | A" | 497 | 478 | 2.97 | |||
23 | A" | 448 | 431 | 96.01 | |||
24 | A" | 184 | 177 | 1.41 |
A | B | C |
---|---|---|
0.33437 | 0.30071 | 0.16318 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.947 | -1.064 | 0.000 |
C2 | 0.000 | 0.096 | 0.000 |
C3 | 0.351 | 1.394 | 0.000 |
O4 | -1.305 | -0.343 | 0.000 |
H5 | 1.985 | -0.716 | 0.000 |
H6 | 0.776 | -1.691 | 0.886 |
H7 | 0.776 | -1.691 | -0.886 |
H8 | 1.400 | 1.677 | 0.000 |
H9 | -0.393 | 2.191 | 0.000 |
H10 | -1.895 | 0.421 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4974 | 2.5295 | 2.3643 | 1.0948 | 1.0989 | 1.0989 | 2.7787 | 3.5202 | 3.2072 | C2 | 1.4974 | 1.3449 | 1.3762 | 2.1447 | 2.1400 | 2.1400 | 2.1122 | 2.1317 | 1.9231 | C3 | 2.5295 | 1.3449 | 2.3994 | 2.6690 | 3.2377 | 3.2377 | 1.0865 | 1.0904 | 2.4479 | O4 | 2.3643 | 1.3762 | 2.3994 | 3.3107 | 2.6327 | 2.6327 | 3.3756 | 2.6924 | 0.9660 | H5 | 1.0948 | 2.1447 | 2.6690 | 3.3107 | 1.7882 | 1.7882 | 2.4641 | 3.7560 | 4.0437 | H6 | 1.0989 | 2.1400 | 3.2377 | 2.6327 | 1.7882 | 1.7725 | 3.5384 | 4.1498 | 3.5189 | H7 | 1.0989 | 2.1400 | 3.2377 | 2.6327 | 1.7882 | 1.7725 | 3.5384 | 4.1498 | 3.5189 | H8 | 2.7787 | 2.1122 | 1.0865 | 3.3756 | 2.4641 | 3.5384 | 3.5384 | 1.8653 | 3.5265 | H9 | 3.5202 | 2.1317 | 1.0904 | 2.6924 | 3.7560 | 4.1498 | 4.1498 | 1.8653 | 2.3210 | H10 | 3.2072 | 1.9231 | 2.4479 | 0.9660 | 4.0437 | 3.5189 | 3.5189 | 3.5265 | 2.3210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.642 | C1 | C2 | O4 | 110.649 | |
C2 | C1 | H5 | 110.697 | C2 | C1 | H6 | 110.078 | |
C2 | C1 | H7 | 110.078 | C2 | C3 | H8 | 120.246 | |
C2 | C3 | H9 | 121.819 | C2 | O4 | H10 | 109.131 | |
C3 | C2 | O4 | 123.709 | H5 | C1 | H6 | 109.204 | |
H5 | C1 | H7 | 109.204 | H6 | C1 | H7 | 107.514 | |
H8 | C3 | H9 | 117.935 |